Yao Ma

Juanhui Li, Harry Shomer, Haitao Mao et al.

Link prediction attempts to predict whether an unseen edge exists based on only a portion of edges of a graph. A flurry of methods have been introduced in recent years that attempt to make use of graph neural networks (GNNs) for this task. Furthermore, new and diverse datasets have also been created to better evaluate the effectiveness of these new models. However, multiple pitfalls currently exist that hinder our ability to properly evaluate these new methods. These pitfalls mainly include: (1) Lower than actual performance on multiple baselines, (2) A lack of a unified data split and evaluation metric on some datasets, and (3) An unrealistic evaluation setting that uses easy negative samples. To overcome these challenges, we first conduct a fair comparison across prominent methods and datasets, utilizing the same dataset and hyperparameter search settings. We then create a more practical evaluation setting based on a Heuristic Related Sampling Technique (HeaRT), which samples hard negative samples via multiple heuristics. The new evaluation setting helps promote new challenges and opportunities in link prediction by aligning the evaluation with real-world situations. Our implementation and data are available at https://github.com/Juanhui28/HeaRT

Harry Shomer, Wei Jin, Juanhui Li et al.

Knowledge graphs (KGs) have gained prominence for their ability to learn representations for uni-relational facts. Recently, research has focused on modeling hyper-relational facts, which move beyond the restriction of uni-relational facts and allow us to represent more complex and real-world information. However, existing approaches for learning representations on hyper-relational KGs majorly focus on enhancing the communication from qualifiers to base triples while overlooking the flow of information from base triple to qualifiers. This can lead to suboptimal qualifier representations, especially when a large amount of qualifiers are presented. It motivates us to design a framework that utilizes multiple aggregators to learn representations for hyper-relational facts: one from the perspective of the base triple and the other one from the perspective of the qualifiers. Experiments demonstrate the effectiveness of our framework for hyper-relational knowledge graph completion across multiple datasets. Furthermore, we conduct an ablation study that validates the importance of the various components in our framework. The code to reproduce our results can be found at \url{https://github.com/HarryShomer/QUAD}.

Juanhui Li, Harry Shomer, Jiayuan Ding et al.

Knowledge graphs (KGs) facilitate a wide variety of applications. Despite great efforts in creation and maintenance, even the largest KGs are far from complete. Hence, KG completion (KGC) has become one of the most crucial tasks for KG research. Recently, considerable literature in this space has centered around the use of Message Passing (Graph) Neural Networks (MPNNs), to learn powerful embeddings. The success of these methods is naturally attributed to the use of MPNNs over simpler multi-layer perceptron (MLP) models, given their additional message passing (MP) component. In this work, we find that surprisingly, simple MLP models are able to achieve comparable performance to MPNNs, suggesting that MP may not be as crucial as previously believed. With further exploration, we show careful scoring function and loss function design has a much stronger influence on KGC model performance. This suggests a conflation of scoring function design, loss function design, and MP in prior work, with promising insights regarding the scalability of state-of-the-art KGC methods today, as well as careful attention to more suitable MP designs for KGC tasks tomorrow. Our codes are publicly available at: https://github.com/Juanhui28/Are_MPNNs_helpful.

Zhimeng Guo, Jialiang Li, Teng Xiao et al.

Graph neural networks have shown great ability in representation (GNNs) learning on graphs, facilitating various tasks. Despite their great performance in modeling graphs, recent works show that GNNs tend to inherit and amplify the bias from training data, causing concerns of the adoption of GNNs in high-stake scenarios. Hence, many efforts have been taken for fairness-aware GNNs. However, most existing fair GNNs learn fair node representations by adopting statistical fairness notions, which may fail to alleviate bias in the presence of statistical anomalies. Motivated by causal theory, there are several attempts utilizing graph counterfactual fairness to mitigate root causes of unfairness. However, these methods suffer from non-realistic counterfactuals obtained by perturbation or generation. In this paper, we take a causal view on fair graph learning problem. Guided by the casual analysis, we propose a novel framework CAF, which can select counterfactuals from training data to avoid non-realistic counterfactuals and adopt selected counterfactuals to learn fair node representations for node classification task. Extensive experiments on synthetic and real-world datasets show the effectiveness of CAF. Our code is available at https://github.com/TimeLovercc/CAF-GNN.

Lin Wang, Wenqi Fan, Jiatong Li et al.

The rapid development of Internet technology has given rise to a vast amount of graph-structured data. Graph Neural Networks (GNNs), as an effective method for various graph mining tasks, incurs substantial computational resource costs when dealing with large-scale graph data. A data-centric manner solution is proposed to condense the large graph dataset into a smaller one without sacrificing the predictive performance of GNNs. However, existing efforts condense graph-structured data through a computational intensive bi-level optimization architecture also suffer from massive computation costs. In this paper, we propose reforming the graph condensation problem as a Kernel Ridge Regression (KRR) task instead of iteratively training GNNs in the inner loop of bi-level optimization. More specifically, We propose a novel dataset condensation framework (GC-SNTK) for graph-structured data, where a Structure-based Neural Tangent Kernel (SNTK) is developed to capture the topology of graph and serves as the kernel function in KRR paradigm. Comprehensive experiments demonstrate the effectiveness of our proposed model in accelerating graph condensation while maintaining high prediction performance. The source code is available on https://github.com/WANGLin0126/GCSNTK.

Wei Jin, Xiaorui Liu, Yao Ma et al.

Recent years have witnessed remarkable success achieved by graph neural networks (GNNs) in many real-world applications such as recommendation and drug discovery. Despite the success, oversmoothing has been identified as one of the key issues which limit the performance of deep GNNs. It indicates that the learned node representations are highly indistinguishable due to the stacked aggregators. In this paper, we propose a new perspective to look at the performance degradation of deep GNNs, i.e., feature overcorrelation. Through empirical and theoretical study on this matter, we demonstrate the existence of feature overcorrelation in deeper GNNs and reveal potential reasons leading to this issue. To reduce the feature correlation, we propose a general framework DeCorr which can encourage GNNs to encode less redundant information. Extensive experiments have demonstrated that DeCorr can help enable deeper GNNs and is complementary to existing techniques tackling the oversmoothing issue.

Haitao Mao, Zhikai Chen, Wei Jin et al.

Recent studies on Graph Neural Networks(GNNs) provide both empirical and theoretical evidence supporting their effectiveness in capturing structural patterns on both homophilic and certain heterophilic graphs. Notably, most real-world homophilic and heterophilic graphs are comprised of a mixture of nodes in both homophilic and heterophilic structural patterns, exhibiting a structural disparity. However, the analysis of GNN performance with respect to nodes exhibiting different structural patterns, e.g., homophilic nodes in heterophilic graphs, remains rather limited. In the present study, we provide evidence that Graph Neural Networks(GNNs) on node classification typically perform admirably on homophilic nodes within homophilic graphs and heterophilic nodes within heterophilic graphs while struggling on the opposite node set, exhibiting a performance disparity. We theoretically and empirically identify effects of GNNs on testing nodes exhibiting distinct structural patterns. We then propose a rigorous, non-i.i.d PAC-Bayesian generalization bound for GNNs, revealing reasons for the performance disparity, namely the aggregated feature distance and homophily ratio difference between training and testing nodes. Furthermore, we demonstrate the practical implications of our new findings via (1) elucidating the effectiveness of deeper GNNs; and (2) revealing an over-looked distribution shift factor on graph out-of-distribution problem and proposing a new scenario accordingly.

Harry Shomer, Yao Ma, Haitao Mao et al.

Link prediction is a common task on graph-structured data that has seen applications in a variety of domains. Classically, hand-crafted heuristics were used for this task. Heuristic measures are chosen such that they correlate well with the underlying factors related to link formation. In recent years, a new class of methods has emerged that combines the advantages of message-passing neural networks (MPNN) and heuristics methods. These methods perform predictions by using the output of an MPNN in conjunction with a "pairwise encoding" that captures the relationship between nodes in the candidate link. They have been shown to achieve strong performance on numerous datasets. However, current pairwise encodings often contain a strong inductive bias, using the same underlying factors to classify all links. This limits the ability of existing methods to learn how to properly classify a variety of different links that may form from different factors. To address this limitation, we propose a new method, LPFormer, which attempts to adaptively learn the pairwise encodings for each link. LPFormer models the link factors via an attention module that learns the pairwise encoding that exists between nodes by modeling multiple factors integral to link prediction. Extensive experiments demonstrate that LPFormer can achieve SOTA performance on numerous datasets while maintaining efficiency. The code is available at The code is available at https://github.com/HarryShomer/LPFormer.

Juanhui Li, Yao Ma, Wei Zeng et al.

Query understanding plays a key role in exploring users' search intents and facilitating users to locate their most desired information. However, it is inherently challenging since it needs to capture semantic information from short and ambiguous queries and often requires massive task-specific labeled data. In recent years, pre-trained language models (PLMs) have advanced various natural language processing tasks because they can extract general semantic information from large-scale corpora. Therefore, there are unprecedented opportunities to adopt PLMs for query understanding. However, there is a gap between the goal of query understanding and existing pre-training strategies -- the goal of query understanding is to boost search performance while existing strategies rarely consider this goal. Thus, directly applying them to query understanding is sub-optimal. On the other hand, search logs contain user clicks between queries and urls that provide rich users' search behavioral information on queries beyond their content. Therefore, in this paper, we aim to fill this gap by exploring search logs. In particular, to incorporate search logs into pre-training, we first construct a query graph where nodes are queries and two queries are connected if they lead to clicks on the same urls. Then we propose a novel graph-enhanced pre-training framework, GE-BERT, which can leverage both query content and the query graph. In other words, GE-BERT can capture both the semantic information and the users' search behavioral information of queries. Extensive experiments on various query understanding tasks have demonstrated the effectiveness of the proposed framework.

Qian Ma, Haitao Mao, Jingzhe Liu et al.

Self-supervised learning~(SSL) is essential to obtain foundation models in NLP and CV domains via effectively leveraging knowledge in large-scale unlabeled data. The reason for its success is that a suitable SSL design can help the model to follow the neural scaling law, i.e., the performance consistently improves with increasing model and dataset sizes. However, it remains a mystery whether existing SSL in the graph domain can follow the scaling behavior toward building Graph Foundation Models~(GFMs) with large-scale pre-training. In this study, we examine whether existing graph SSL techniques can follow the neural scaling behavior with the potential to serve as the essential component for GFMs. Our benchmark includes comprehensive SSL technique implementations with analysis conducted on both the conventional SSL setting and many new settings adopted in other domains. Surprisingly, despite the SSL loss continuously decreasing, no existing graph SSL techniques follow the neural scaling behavior on the downstream performance. The model performance only merely fluctuates on different data scales and model scales. Instead of the scales, the key factors influencing the performance are the choices of model architecture and pretext task design. This paper examines existing SSL techniques for the feasibility of Graph SSL techniques in developing GFMs and opens a new direction for graph SSL design with the new evaluation prototype. Our code implementation is available online to ease reproducibility on https://github.com/GraphSSLScaling/GraphSSLScaling.

Liangliang Zhang, Nandana Mihindukulasooriya, Niharika S. D'Souza et al.

Data products are reusable, self-contained assets designed for specific business use cases. Automating their discovery is of great industry interest, as it enables efficient data access in large data lakes and supports analytical workflows. However, no benchmark currently exists for data product discovery over hybrid table-text corpora. Existing datasets focus on answering single factoid questions over individual tables rather than assembling multiple related data assets into coherent products. To address this gap, we present DPDisc, the first large-scale benchmark for data product discovery, where systems must retrieve coherent collections of tables and passages to satisfy high-level Data Product Requests (DPRs). We introduce DPForge, an automated pipeline that systematically repurposes table-text QA datasets by clustering related tables and passages into coherent data products, generating professional-level analytical requests using an LLM ensemble, and validating quality through multi-phase LLM evaluation. DPDisc comprises 13,076 validated instances with full provenance, derived from three representative datasets spanning open-domain and financial domains. Baseline experiments with sparse, dense, and hybrid retrieval methods imply evaluation feasibility while revealing substantial performance gaps across domains, indicating opportunities for future research in structure-aware data product discovery. Code and datasets are available at: Dataset: https://huggingface.co/datasets/ibm-research/data-product-benchmark Code: https://github.com/ibm/data-product-benchmark

Harry Shomer, Yao Ma, Juanhui Li et al.

Knowledge graph completion (KGC) aims to predict unseen edges in knowledge graphs (KGs), resulting in the discovery of new facts. A new class of methods have been proposed to tackle this problem by aggregating path information. These methods have shown tremendous ability in the task of KGC. However they are plagued by efficiency issues. Though there are a few recent attempts to address this through learnable path pruning, they often sacrifice the performance to gain efficiency. In this work, we identify two intrinsic limitations of these methods that affect the efficiency and representation quality. To address the limitations, we introduce a new method, TAGNet, which is able to efficiently propagate information. This is achieved by only aggregating paths in a fixed window for each source-target pair. We demonstrate that the complexity of TAGNet is independent of the number of layers. Extensive experiments demonstrate that TAGNet can cut down on the number of propagated messages by as much as 90% while achieving competitive performance on multiple KG datasets. The code is available at https://github.com/HarryShomer/TAGNet.

Khang Tran, Phung Lai, NhatHai Phan et al.

Graph neural networks (GNNs) are susceptible to privacy inference attacks (PIAs), given their ability to learn joint representation from features and edges among nodes in graph data. To prevent privacy leakages in GNNs, we propose a novel heterogeneous randomized response (HeteroRR) mechanism to protect nodes' features and edges against PIAs under differential privacy (DP) guarantees without an undue cost of data and model utility in training GNNs. Our idea is to balance the importance and sensitivity of nodes' features and edges in redistributing the privacy budgets since some features and edges are more sensitive or important to the model utility than others. As a result, we derive significantly better randomization probabilities and tighter error bounds at both levels of nodes' features and edges departing from existing approaches, thus enabling us to maintain high data utility for training GNNs. An extensive theoretical and empirical analysis using benchmark datasets shows that HeteroRR significantly outperforms various baselines in terms of model utility under rigorous privacy protection for both nodes' features and edges. That enables us to defend PIAs in DP-preserving GNNs effectively.

Tharindu Kumarage, Lisa Bauer, Yao Ma et al. · amazon-science

As reasoning capacity and deployment scope grow in tandem, large language models (LLMs) gain the capacity to engage in behaviors that serve their own objectives, a class of risks we term Emergent Strategic Reasoning Risks (ESRRs). These include, but are not limited to, deception (intentionally misleading users or evaluators), evaluation gaming (strategically manipulating performance during safety testing), and reward hacking (exploiting misspecified objectives). Systematically understanding and benchmarking these risks remains an open challenge. To address this gap, we introduce ESRRSim, a taxonomy-driven agentic framework for automated behavioral risk evaluation. We construct an extensible risk taxonomy of 7 categories, which is decomposed into 20 subcategories. ESRRSim generates evaluation scenarios designed to elicit faithful reasoning, paired with dual rubrics assessing both model responses and reasoning traces, in a judge-agnostic and scalable architecture. Evaluation across 11 reasoning LLMs reveals substantial variation in risk profiles (detection rates ranging 14.45%-72.72%), with dramatic generational improvements suggesting models may increasingly recognize and adapt to evaluation contexts.

Mahmoud Nazzal, Issa Khalil, Abdallah Khreishah et al.

Malicious domain detection (MDD) is an open security challenge that aims to detect if an Internet domain is associated with cyber-attacks. Among many approaches to this problem, graph neural networks (GNNs) are deemed highly effective. GNN-based MDD uses DNS logs to represent Internet domains as nodes in a maliciousness graph (DMG) and trains a GNN to infer their maliciousness by leveraging identified malicious domains. Since this method relies on accessible DNS logs to construct DMGs, it exposes a vulnerability for adversaries to manipulate their domain nodes' features and connections within DMGs. Existing research mainly concentrates on threat models that manipulate individual attacker nodes. However, adversaries commonly generate multiple domains to achieve their goals economically and avoid detection. Their objective is to evade discovery across as many domains as feasible. In this work, we call the attack that manipulates several nodes in the DMG concurrently a multi-instance evasion attack. We present theoretical and empirical evidence that the existing single-instance evasion techniques for are inadequate to launch multi-instance evasion attacks against GNN-based MDDs. Therefore, we introduce MintA, an inference-time multi-instance adversarial attack on GNN-based MDDs. MintA enhances node and neighborhood evasiveness through optimized perturbations and operates successfully with only black-box access to the target model, eliminating the need for knowledge about the model's specifics or non-adversary nodes. We formulate an optimization challenge for MintA, achieving an approximate solution. Evaluating MintA on a leading GNN-based MDD technique with real-world data showcases an attack success rate exceeding 80%. These findings act as a warning for security experts, underscoring GNN-based MDDs' susceptibility to practical attacks that can undermine their effectiveness and benefits.

Haitao Mao, Juanhui Li, Harry Shomer et al.

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could have distinct underlying mechanisms of link formation. Evidence in existing literature underscores the absence of a universally best algorithm suitable for all datasets. In this paper, we endeavor to explore principles of link prediction across diverse datasets from a data-centric perspective. We recognize three fundamental factors critical to link prediction: local structural proximity, global structural proximity, and feature proximity. We then unearth relationships among those factors where (i) global structural proximity only shows effectiveness when local structural proximity is deficient. (ii) The incompatibility can be found between feature and structural proximity. Such incompatibility leads to GNNs for Link Prediction (GNN4LP) consistently underperforming on edges where the feature proximity factor dominates. Inspired by these new insights from a data perspective, we offer practical instruction for GNN4LP model design and guidelines for selecting appropriate benchmark datasets for more comprehensive evaluations.

Jiacheng Liang, Yao Ma, Tharindu Kumarage et al. · amazon-science

Reinforcement Learning from Human Feedback (RLHF) is central to aligning Large Language Models (LLMs), yet it introduces a critical vulnerability: an imperfect Reward Model (RM) can become a single point of failure when it fails to penalize unsafe behaviors. While existing red-teaming approaches primarily target policy-level weaknesses, they overlook what we term systemic weaknesses cases where both the core LLM and the RM fail in tandem. We present ARES, a framework that systematically discovers and mitigates such dual vulnerabilities. ARES employs a ``Safety Mentor'' that dynamically composes semantically coherent adversarial prompts by combining structured component types (topics, personas, tactics, goals) and generates corresponding malicious and safe responses. This dual-targeting approach exposes weaknesses in both the core LLM and the RM simultaneously. Using the vulnerabilities gained, ARES implements a two-stage repair process: first fine-tuning the RM to better detect harmful content, then leveraging the improved RM to optimize the core model. Experiments across multiple adversarial safety benchmarks demonstrate that ARES substantially enhances safety robustness while preserving model capabilities, establishing a new paradigm for comprehensive RLHF safety alignment.

Yuxiang Wang, Xinnan Dai, Wenqi Fan et al.

Graph-structured data has become increasingly prevalent across various domains, raising the demand for effective models to handle graph tasks like node classification and link prediction. Traditional graph learning models like Graph Neural Networks (GNNs) have made significant strides, but their capabilities in handling graph data remain limited in certain contexts. In recent years, large language models (LLMs) have emerged as promising candidates for graph tasks, yet most studies focus primarily on performance benchmarks and fail to address their broader potential, including their ability to handle limited data, their transferability across tasks, and their robustness. In this work, we provide a comprehensive exploration of LLMs applied to graph tasks. We evaluate the performance of pure LLMs, including those without parameter optimization and those fine-tuned with instructions, across various scenarios. Our analysis goes beyond accuracy, assessing LLM ability to perform in few-shot/zero-shot settings, transfer across domains, understand graph structures, and demonstrate robustness in challenging scenarios. We conduct extensive experiments with 16 graph learning models alongside 6 LLMs (e.g., Llama3B, GPT-4o, Qwen-plus), comparing their performance on datasets like Cora, PubMed, ArXiv, and Products. Our findings show that LLMs, particularly those with instruction tuning, outperform traditional models in few-shot settings, exhibit strong domain transferability, and demonstrate excellent generalization and robustness. This work offers valuable insights into the capabilities of LLMs for graph learning, highlighting their advantages and potential for real-world applications, and paving the way for future research in this area. Codes and datasets are released in https://github.com/myflashbarry/LLM-benchmarking.

Nithish Kannen, Yao Ma, Gerrit J. J. van den Burg et al.

News recommendation is a challenging task that involves personalization based on the interaction history and preferences of each user. Recent works have leveraged the power of pretrained language models (PLMs) to directly rank news items by using inference approaches that predominately fall into three categories: pointwise, pairwise, and listwise learning-to-rank. While pointwise methods offer linear inference complexity, they fail to capture crucial comparative information between items that is more effective for ranking tasks. Conversely, pairwise and listwise approaches excel at incorporating these comparisons but suffer from practical limitations: pairwise approaches are either computationally expensive or lack theoretical guarantees, and listwise methods often perform poorly in practice. In this paper, we propose a novel framework for PLM-based news recommendation that integrates both pointwise relevance prediction and pairwise comparisons in a scalable manner. We present a rigorous theoretical analysis of our framework, establishing conditions under which our approach guarantees improved performance. Extensive experiments show that our approach outperforms the state-of-the-art methods on the MIND and Adressa news recommendation datasets.

Xiaowei Qian, Zhimeng Guo, Jialiang Li et al.

Fair graph learning plays a pivotal role in numerous practical applications. Recently, many fair graph learning methods have been proposed; however, their evaluation often relies on poorly constructed semi-synthetic datasets or substandard real-world datasets. In such cases, even a basic Multilayer Perceptron (MLP) can outperform Graph Neural Networks (GNNs) in both utility and fairness. In this work, we illustrate that many datasets fail to provide meaningful information in the edges, which may challenge the necessity of using graph structures in these problems. To address these issues, we develop and introduce a collection of synthetic, semi-synthetic, and real-world datasets that fulfill a broad spectrum of requirements. These datasets are thoughtfully designed to include relevant graph structures and bias information crucial for the fair evaluation of models. The proposed synthetic and semi-synthetic datasets offer the flexibility to create data with controllable bias parameters, thereby enabling the generation of desired datasets with user-defined bias values with ease. Moreover, we conduct systematic evaluations of these proposed datasets and establish a unified evaluation approach for fair graph learning models. Our extensive experimental results with fair graph learning methods across our datasets demonstrate their effectiveness in benchmarking the performance of these methods. Our datasets and the code for reproducing our experiments are available at https://github.com/XweiQ/Benchmark-GraphFairness.

Hongliang Chi, Yao Ma

Graph Neural Networks (GNNs) have achieved great success in learning graph representations and thus facilitating various graph-related tasks. However, most GNN methods adopt a supervised learning setting, which is not always feasible in real-world applications due to the difficulty to obtain labeled data. Hence, graph self-supervised learning has been attracting increasing attention. Graph contrastive learning (GCL) is a representative framework for self-supervised learning. In general, GCL learns node representations by contrasting semantically similar nodes (positive samples) and dissimilar nodes (negative samples) with anchor nodes. Without access to labels, positive samples are typically generated by data augmentation, and negative samples are uniformly sampled from the entire graph, which leads to a sub-optimal objective. Specifically, data augmentation naturally limits the number of positive samples that involve in the process (typically only one positive sample is adopted). On the other hand, the random sampling process would inevitably select false-negative samples (samples sharing the same semantics with the anchor). These issues limit the learning capability of GCL. In this work, we propose an enhanced objective that addresses the aforementioned issues. We first introduce an unachievable ideal objective that contains all positive samples and no false-negative samples. This ideal objective is then transformed into a probabilistic form based on the distributions for sampling positive and negative samples. We then model these distributions with node similarity and derive the enhanced objective. Comprehensive experiments on various datasets demonstrate the effectiveness of the proposed enhanced objective under different settings.

Kangyu Zheng, Yingzhou Lu, Zaixi Zhang et al.

Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. While existing works have typically focused on comparing models within a single algorithmic category, cross-algorithm comparisons remain scarce. In this paper, to fill the gap, we establish a benchmark to evaluate the performance of sixteen models across these different algorithmic foundations by assessing the pharmaceutical properties of the generated molecules and their docking affinities with specified target proteins. We highlight the unique advantages of each algorithmic approach and offer recommendations for the design of future SBDD models. We emphasize that 1D/2D ligand-centric drug design methods can be used in SBDD by treating the docking function as a black-box oracle, which is typically neglected. The empirical results show that 1D/2D methods achieve competitive performance compared with 3D-based methods that use the 3D structure of the target protein explicitly. Also, AutoGrow4, a 2D molecular graph-based genetic algorithm, dominates SBDD in terms of optimization ability. The relevant code is available in https://github.com/zkysfls/2024-sbdd-benchmark.

Xiaorui Liu, Wei Jin, Yao Ma et al.

While many existing graph neural networks (GNNs) have been proven to perform $\ell_2$-based graph smoothing that enforces smoothness globally, in this work we aim to further enhance the local smoothness adaptivity of GNNs via $\ell_1$-based graph smoothing. As a result, we introduce a family of GNNs (Elastic GNNs) based on $\ell_1$ and $\ell_2$-based graph smoothing. In particular, we propose a novel and general message passing scheme into GNNs. This message passing algorithm is not only friendly to back-propagation training but also achieves the desired smoothing properties with a theoretical convergence guarantee. Experiments on semi-supervised learning tasks demonstrate that the proposed Elastic GNNs obtain better adaptivity on benchmark datasets and are significantly robust to graph adversarial attacks. The implementation of Elastic GNNs is available at \url{https://github.com/lxiaorui/ElasticGNN}.

Wei Jin, Xiaorui Liu, Xiangyu Zhao et al.

Graph self-supervised learning has gained increasing attention due to its capacity to learn expressive node representations. Many pretext tasks, or loss functions have been designed from distinct perspectives. However, we observe that different pretext tasks affect downstream tasks differently cross datasets, which suggests that searching pretext tasks is crucial for graph self-supervised learning. Different from existing works focusing on designing single pretext tasks, this work aims to investigate how to automatically leverage multiple pretext tasks effectively. Nevertheless, evaluating representations derived from multiple pretext tasks without direct access to ground truth labels makes this problem challenging. To address this obstacle, we make use of a key principle of many real-world graphs, i.e., homophily, or the principle that "like attracts like," as the guidance to effectively search various self-supervised pretext tasks. We provide theoretical understanding and empirical evidence to justify the flexibility of homophily in this search task. Then we propose the AutoSSL framework which can automatically search over combinations of various self-supervised tasks. By evaluating the framework on 7 real-world datasets, our experimental results show that AutoSSL can significantly boost the performance on downstream tasks including node clustering and node classification compared with training under individual tasks. Code is released at https://github.com/ChandlerBang/AutoSSL.

Wei Jin, Tyler Derr, Yiqi Wang et al.

Graph Neural Networks (GNNs) have achieved tremendous success in various real-world applications due to their strong ability in graph representation learning. GNNs explore the graph structure and node features by aggregating and transforming information within node neighborhoods. However, through theoretical and empirical analysis, we reveal that the aggregation process of GNNs tends to destroy node similarity in the original feature space. There are many scenarios where node similarity plays a crucial role. Thus, it has motivated the proposed framework SimP-GCN that can effectively and efficiently preserve node similarity while exploiting graph structure. Specifically, to balance information from graph structure and node features, we propose a feature similarity preserving aggregation which adaptively integrates graph structure and node features. Furthermore, we employ self-supervised learning to explicitly capture the complex feature similarity and dissimilarity relations between nodes. We validate the effectiveness of SimP-GCN on seven benchmark datasets including three assortative and four disassorative graphs. The results demonstrate that SimP-GCN outperforms representative baselines. Further probe shows various advantages of the proposed framework. The implementation of SimP-GCN is available at \url{https://github.com/ChandlerBang/SimP-GCN}.

Wei Jin, Yao Ma, Xiaorui Liu et al.

Graph Neural Networks (GNNs) are powerful tools in representation learning for graphs. However, recent studies show that GNNs are vulnerable to carefully-crafted perturbations, called adversarial attacks. Adversarial attacks can easily fool GNNs in making predictions for downstream tasks. The vulnerability to adversarial attacks has raised increasing concerns for applying GNNs in safety-critical applications. Therefore, developing robust algorithms to defend adversarial attacks is of great significance. A natural idea to defend adversarial attacks is to clean the perturbed graph. It is evident that real-world graphs share some intrinsic properties. For example, many real-world graphs are low-rank and sparse, and the features of two adjacent nodes tend to be similar. In fact, we find that adversarial attacks are likely to violate these graph properties. Therefore, in this paper, we explore these properties to defend adversarial attacks on graphs. In particular, we propose a general framework Pro-GNN, which can jointly learn a structural graph and a robust graph neural network model from the perturbed graph guided by these properties. Extensive experiments on real-world graphs demonstrate that the proposed framework achieves significantly better performance compared with the state-of-the-art defense methods, even when the graph is heavily perturbed. We release the implementation of Pro-GNN to our DeepRobust repository for adversarial attacks and defenses (footnote: https://github.com/DSE-MSU/DeepRobust). The specific experimental settings to reproduce our results can be found in https://github.com/ChandlerBang/Pro-GNN.

Zhiwei Wang, Yao Ma, Zitao Liu et al.

Recurrent Neural Networks have long been the dominating choice for sequence modeling. However, it severely suffers from two issues: impotent in capturing very long-term dependencies and unable to parallelize the sequential computation procedure. Therefore, many non-recurrent sequence models that are built on convolution and attention operations have been proposed recently. Notably, models with multi-head attention such as Transformer have demonstrated extreme effectiveness in capturing long-term dependencies in a variety of sequence modeling tasks. Despite their success, however, these models lack necessary components to model local structures in sequences and heavily rely on position embeddings that have limited effects and require a considerable amount of design efforts. In this paper, we propose the R-Transformer which enjoys the advantages of both RNNs and the multi-head attention mechanism while avoids their respective drawbacks. The proposed model can effectively capture both local structures and global long-term dependencies in sequences without any use of position embeddings. We evaluate R-Transformer through extensive experiments with data from a wide range of domains and the empirical results show that R-Transformer outperforms the state-of-the-art methods by a large margin in most of the tasks. We have made the code publicly available at \url{https://github.com/DSE-MSU/R-transformer}.

Wenqi Fan, Yao Ma, Qing Li et al.

In recent years, Graph Neural Networks (GNNs), which can naturally integrate node information and topological structure, have been demonstrated to be powerful in learning on graph data. These advantages of GNNs provide great potential to advance social recommendation since data in social recommender systems can be represented as user-user social graph and user-item graph; and learning latent factors of users and items is the key. However, building social recommender systems based on GNNs faces challenges. For example, the user-item graph encodes both interactions and their associated opinions; social relations have heterogeneous strengths; users involve in two graphs (e.g., the user-user social graph and the user-item graph). To address the three aforementioned challenges simultaneously, in this paper, we present a novel graph neural network framework (GraphRec) for social recommendations. In particular, we provide a principled approach to jointly capture interactions and opinions in the user-item graph and propose the framework GraphRec, which coherently models two graphs and heterogeneous strengths. Extensive experiments on two real-world datasets demonstrate the effectiveness of the proposed framework GraphRec. Our code is available at \url{https://github.com/wenqifan03/GraphRec-WWW19}

Fali Wang, Zhiwei Zhang, Xianren Zhang et al.

Large language models (LLMs) have demonstrated emergent abilities in text generation, question answering, and reasoning, facilitating various tasks and domains. Despite their proficiency in various tasks, LLMs like PaLM 540B and Llama-3.1 405B face limitations due to large parameter sizes and computational demands, often requiring cloud API use which raises privacy concerns, limits real-time applications on edge devices, and increases fine-tuning costs. Additionally, LLMs often underperform in specialized domains such as healthcare and law due to insufficient domain-specific knowledge, necessitating specialized models. Therefore, Small Language Models (SLMs) are increasingly favored for their low inference latency, cost-effectiveness, efficient development, and easy customization and adaptability. These models are particularly well-suited for resource-limited environments and domain knowledge acquisition, addressing LLMs' challenges and proving ideal for applications that require localized data handling for privacy, minimal inference latency for efficiency, and domain knowledge acquisition through lightweight fine-tuning. The rising demand for SLMs has spurred extensive research and development. However, a comprehensive survey investigating issues related to the definition, acquisition, application, enhancement, and reliability of SLM remains lacking, prompting us to conduct a detailed survey on these topics. The definition of SLMs varies widely, thus to standardize, we propose defining SLMs by their capability to perform specialized tasks and suitability for resource-constrained settings, setting boundaries based on the minimal size for emergent abilities and the maximum size sustainable under resource constraints. For other aspects, we provide a taxonomy of relevant models/methods and develop general frameworks for each category to enhance and utilize SLMs effectively.

Haitao Mao, Zhikai Chen, Wenzhuo Tang et al. · deepmind

Graph Foundation Models (GFMs) are emerging as a significant research topic in the graph domain, aiming to develop graph models trained on extensive and diverse data to enhance their applicability across various tasks and domains. Developing GFMs presents unique challenges over traditional Graph Neural Networks (GNNs), which are typically trained from scratch for specific tasks on particular datasets. The primary challenge in constructing GFMs lies in effectively leveraging vast and diverse graph data to achieve positive transfer. Drawing inspiration from existing foundation models in the CV and NLP domains, we propose a novel perspective for the GFM development by advocating for a ``graph vocabulary'', in which the basic transferable units underlying graphs encode the invariance on graphs. We ground the graph vocabulary construction from essential aspects including network analysis, expressiveness, and stability. Such a vocabulary perspective can potentially advance the future GFM design in line with the neural scaling laws. All relevant resources with GFM design can be found here.

Tianyi Zhao, Liangliang Zhang, Yao Ma et al.

In the rapidly evolving landscape of artificial intelligence, multimodal learning systems (MMLS) have gained traction for their ability to process and integrate information from diverse modality inputs. Their expanding use in vital sectors such as healthcare has made safety assurance a critical concern. However, the absence of systematic research into their safety is a significant barrier to progress in this field. To bridge the gap, we present the first taxonomy that systematically categorizes and assesses MMLS safety. This taxonomy is structured around four fundamental pillars that are critical to ensuring the safety of MMLS: robustness, alignment, monitoring, and controllability. Leveraging this taxonomy, we review existing methodologies, benchmarks, and the current state of research, while also pinpointing the principal limitations and gaps in knowledge. Finally, we discuss unique challenges in MMLS safety. In illuminating these challenges, we aim to pave the way for future research, proposing potential directions that could lead to significant advancements in the safety protocols of MMLS.

Xuwei Tan, Yao Ma, Xueru Zhang

Detecting fraud in financial transactions typically relies on tabular models that demand heavy feature engineering to handle high-dimensional data and offer limited interpretability, making it difficult for humans to understand predictions. Large Language Models (LLMs), in contrast, can produce human-readable explanations and facilitate feature analysis, potentially reducing the manual workload of fraud analysts and informing system refinements. However, they perform poorly when applied directly to tabular fraud detection due to the difficulty of reasoning over many features, the extreme class imbalance, and the absence of contextual information. To bridge this gap, we introduce FinFRE-RAG, a two-stage approach that applies importance-guided feature reduction to serialize a compact subset of numeric/categorical attributes into natural language and performs retrieval-augmented in-context learning over label-aware, instance-level exemplars. Across four public fraud datasets and three families of open-weight LLMs, FinFRE-RAG substantially improves F1/MCC over direct prompting and is competitive with strong tabular baselines in several settings. Although these LLMs still lag behind specialized classifiers, they narrow the performance gap and provide interpretable rationales, highlighting their value as assistive tools in fraud analysis.

Hongjia Xu, Liangliang Zhang, Yao Ma et al.

Analytics on large-scale graphs have posed significant challenges to computational efficiency and resource requirements. Recently, Graph condensation (GC) has emerged as a solution to address challenges arising from the escalating volume of graph data. The motivation of GC is to reduce the scale of large graphs to smaller ones while preserving essential information for downstream tasks. For a better understanding of GC and to distinguish it from other related topics, we present a formal definition of GC and establish a taxonomy that systematically categorizes existing methods into three types based on its objective, and classify the formulations to generate the condensed graphs into two categories as modifying the original graphs or synthetic completely new ones. Moreover, our survey includes a comprehensive analysis of datasets and evaluation metrics in this field. Finally, we conclude by addressing challenges and limitations, outlining future directions, and offering concise guidelines to inspire future research in this field.

Haitao Mao, Guangliang Liu, Yao Ma et al.

In-Context Learning (ICL) empowers Large Language Models (LLMs) with the ability to learn from a few examples provided in the prompt, enabling downstream generalization without the requirement for gradient updates. Despite encouragingly empirical success, the underlying mechanism of ICL remains unclear. Existing research remains ambiguous with various viewpoints, utilizing intuition-driven and ad-hoc technical solutions to interpret ICL. In this paper, we leverage a data generation perspective to reinterpret recent efforts from a systematic angle, demonstrating the potential broader usage of these popular technical solutions. For a conceptual definition, we rigorously adopt the terms of skill recognition and skill learning. Skill recognition selects one learned data generation function previously seen during pre-training while skill learning can learn new data generation functions from in-context data. Furthermore, we provide insights into the strengths and weaknesses of both abilities, emphasizing their commonalities through the perspective of data generation. This analysis suggests potential directions for future research.

Yuxiang Wang, Wenqi Fan, Suhang Wang et al.

In recent years, Graph Foundation Models (GFMs) have gained significant attention for their potential to generalize across diverse graph domains and tasks. Some works focus on Domain-Specific GFMs, which are designed to address a variety of tasks within a specific domain, while others aim to create General-Purpose GFMs that extend the capabilities of domain-specific models to multiple domains. Regardless of the type, transferability is crucial for applying GFMs across different domains and tasks. However, achieving strong transferability is a major challenge due to the structural, feature, and distributional variations in graph data. To date, there has been no systematic research examining and analyzing GFMs from the perspective of transferability. To bridge the gap, we present the first comprehensive taxonomy that categorizes and analyzes existing GFMs through the lens of transferability, structuring GFMs around their application scope (domain-specific vs. general-purpose) and their approaches to knowledge acquisition and transfer. We provide a structured perspective on current progress and identify potential pathways for advancing GFM generalization across diverse graph datasets and tasks. We aims to shed light on the current landscape of GFMs and inspire future research directions in GFM development.

Hongliang Chi, Wei Jin, Charu Aggarwal et al.

Data valuation is essential for quantifying data's worth, aiding in assessing data quality and determining fair compensation. While existing data valuation methods have proven effective in evaluating the value of Euclidean data, they face limitations when applied to the increasingly popular graph-structured data. Particularly, graph data valuation introduces unique challenges, primarily stemming from the intricate dependencies among nodes and the exponential growth in value estimation costs. To address the challenging problem of graph data valuation, we put forth an innovative solution, Precedence-Constrained Winter (PC-Winter) Value, to account for the complex graph structure. Furthermore, we develop a variety of strategies to address the computational challenges and enable efficient approximation of PC-Winter. Extensive experiments demonstrate the effectiveness of PC-Winter across diverse datasets and tasks.

Liangliang Zhang, Zhuorui Jiang, Hongliang Chi et al.

Knowledge Graph Question Answering (KGQA) systems rely on high-quality benchmarks to evaluate complex multi-hop reasoning. However, despite their widespread use, popular datasets such as WebQSP and CWQ suffer from critical quality issues, including inaccurate or incomplete ground-truth annotations, poorly constructed questions that are ambiguous, trivial, or unanswerable, and outdated or inconsistent knowledge. Through a manual audit of 16 popular KGQA datasets, including WebQSP and CWQ, we find that the average factual correctness rate is only 57 %. To address these issues, we introduce KGQAGen, an LLM-in-the-loop framework that systematically resolves these pitfalls. KGQAGen combines structured knowledge grounding, LLM-guided generation, and symbolic verification to produce challenging and verifiable QA instances. Using KGQAGen, we construct KGQAGen-10k, a ten-thousand scale benchmark grounded in Wikidata, and evaluate a diverse set of KG-RAG models. Experimental results demonstrate that even state-of-the-art systems struggle on this benchmark, highlighting its ability to expose limitations of existing models. Our findings advocate for more rigorous benchmark construction and position KGQAGen as a scalable framework for advancing KGQA evaluation.

Qian Ma, Hongliang Chi, Hengrui Zhang et al.

The rise of self-supervised learning, which operates without the need for labeled data, has garnered significant interest within the graph learning community. This enthusiasm has led to the development of numerous Graph Contrastive Learning (GCL) techniques, all aiming to create a versatile graph encoder that leverages the wealth of unlabeled data for various downstream tasks. However, the current evaluation standards for GCL approaches are flawed due to the need for extensive hyper-parameter tuning during pre-training and the reliance on a single downstream task for assessment. These flaws can skew the evaluation away from the intended goals, potentially leading to misleading conclusions. In our paper, we thoroughly examine these shortcomings and offer fresh perspectives on how GCL methods are affected by hyper-parameter choices and the choice of downstream tasks for their evaluation. Additionally, we introduce an enhanced evaluation framework designed to more accurately gauge the effectiveness, consistency, and overall capability of GCL methods.

Hongliang Chi, Cong Qi, Suhang Wang et al.

Graph Neural Networks (GNNs) have seen significant success in tasks such as node classification, largely contingent upon the availability of sufficient labeled nodes. Yet, the excessive cost of labeling large-scale graphs led to a focus on active learning on graphs, which aims for effective data selection to maximize downstream model performance. Notably, most existing methods assume reliable graph topology, while real-world scenarios often present noisy graphs. Given this, designing a successful active learning framework for noisy graphs is highly needed but challenging, as selecting data for labeling and obtaining a clean graph are two tasks naturally interdependent: selecting high-quality data requires clean graph structure while cleaning noisy graph structure requires sufficient labeled data. Considering the complexity mentioned above, we propose an active learning framework, GALClean, which has been specifically designed to adopt an iterative approach for conducting both data selection and graph purification simultaneously with best information learned from the prior iteration. Importantly, we summarize GALClean as an instance of the Expectation-Maximization algorithm, which provides a theoretical understanding of its design and mechanisms. This theory naturally leads to an enhanced version, GALClean+. Extensive experiments have demonstrated the effectiveness and robustness of our proposed method across various types and levels of noisy graphs.

Hongliang Chi, Qiong Wu, Zhengyi Zhou et al.

Graph Neural Networks (GNNs) have demonstrated remarkable performance in various graph-based machine learning tasks, yet evaluating the importance of neighbors of testing nodes remains largely unexplored due to the challenge of assessing data importance without test labels. To address this gap, we propose Shapley-Guided Utility Learning (SGUL), a novel framework for graph inference data valuation. SGUL innovatively combines transferable data-specific and modelspecific features to approximate test accuracy without relying on ground truth labels. By incorporating Shapley values as a preprocessing step and using feature Shapley values as input, our method enables direct optimization of Shapley value prediction while reducing computational demands. SGUL overcomes key limitations of existing methods, including poor generalization to unseen test-time structures and indirect optimization. Experiments on diverse graph datasets demonstrate that SGUL consistently outperforms existing baselines in both inductive and transductive settings. SGUL offers an effective, efficient, and interpretable approach for quantifying the value of test-time neighbors.

Yuanchen Bei, Sheng Zhou, Jinke Shi et al.

Unsupervised graph anomaly detection aims at identifying rare patterns that deviate from the majority in a graph without the aid of labels, which is important for a variety of real-world applications. Recent advances have utilized Graph Neural Networks (GNNs) to learn effective node representations by aggregating information from neighborhoods. This is motivated by the hypothesis that nodes in the graph tend to exhibit consistent behaviors with their neighborhoods. However, such consistency can be disrupted by graph anomalies in multiple ways. Most existing methods directly employ GNNs to learn representations, disregarding the negative impact of graph anomalies on GNNs, resulting in sub-optimal node representations and anomaly detection performance. While a few recent approaches have redesigned GNNs for graph anomaly detection under semi-supervised label guidance, how to address the adverse effects of graph anomalies on GNNs in unsupervised scenarios and learn effective representations for anomaly detection are still under-explored. To bridge this gap, in this paper, we propose a simple yet effective framework for Guarding Graph Neural Networks for Unsupervised Graph Anomaly Detection (G3AD). Specifically, G3AD first introduces two auxiliary networks along with correlation constraints to guard the GNNs against inconsistent information encoding. Furthermore, G3AD introduces an adaptive caching module to guard the GNNs from directly reconstructing the observed graph data that contains anomalies. Extensive experiments demonstrate that our G3AD can outperform twenty state-of-the-art methods on both synthetic and real-world graph anomaly datasets, with flexible generalization ability in different GNN backbones.

Thomas Hazenberg, Yao Ma, Seyed Sahand Mohammadi Ziabari et al.

This study investigates how Multi-Agent Reinforcement Learning (MARL) can improve dynamic pricing strategies in supply chains, particularly in contexts where traditional ERP systems rely on static, rule-based approaches that overlook strategic interactions among market actors. While recent research has applied reinforcement learning to pricing, most implementations remain single-agent and fail to model the interdependent nature of real-world supply chains. This study addresses that gap by evaluating the performance of three MARL algorithms: MADDPG, MADQN, and QMIX against static rule-based baselines, within a simulated environment informed by real e-commerce transaction data and a LightGBM demand prediction model. Results show that rule-based agents achieve near-perfect fairness (Jain's Index: 0.9896) and the highest price stability (volatility: 0.024), but they fully lack competitive dynamics. Among MARL agents, MADQN exhibits the most aggressive pricing behaviour, with the highest volatility and the lowest fairness (0.5844). MADDPG provides a more balanced approach, supporting market competition (share volatility: 9.5 pp) while maintaining relatively high fairness (0.8819) and stable pricing. These findings suggest that MARL introduces emergent strategic behaviour not captured by static pricing rules and may inform future developments in dynamic pricing.

Zhiyuan Wang, Chunlin Feng, Christopher Poon et al.

Quantum computing promises advantages over classical computing. The manufacturing of quantum hardware is in the infancy stage, called the Noisy Intermediate-Scale Quantum (NISQ) era. A major challenge is automated quantum circuit design that map a quantum circuit to gates in a universal gate set. In this paper, we present a generic MDP modeling and employ Q-learning and DQN algorithms for quantum circuit design. By leveraging the power of deep reinforcement learning, we aim to provide an automatic and scalable approach over traditional hand-crafted heuristic methods.

Liangliang Zhang, Haoran Bao, Yao Ma

As graph data grows increasingly complicate, training graph neural networks (GNNs) on large-scale datasets presents significant challenges, including computational resource constraints, data redundancy, and transmission inefficiencies. While existing graph condensation techniques have shown promise in addressing these issues, they are predominantly designed for single-label datasets, where each node is associated with a single class label. However, many real-world applications, such as social network analysis and bioinformatics, involve multi-label graph datasets, where one node can have various related labels. To deal with this problem, we extends traditional graph condensation approaches to accommodate multi-label datasets by introducing modifications to synthetic dataset initialization and condensing optimization. Through experiments on eight real-world multi-label graph datasets, we prove the effectiveness of our method. In experiment, the GCond framework, combined with K-Center initialization and binary cross-entropy loss (BCELoss), achieves best performance in general. This benchmark for multi-label graph condensation not only enhances the scalability and efficiency of GNNs for multi-label graph data, but also offering substantial benefits for diverse real-world applications.

Mahavir Dabas, Tran Huynh, Nikhil Reddy Billa et al. · amazon-science

Large language models remain vulnerable to jailbreak attacks that bypass safety guardrails to elicit harmful outputs. Defending against novel jailbreaks represents a critical challenge in AI safety. Adversarial training -- designed to make models robust against worst-case perturbations -- has been the dominant paradigm for adversarial robustness. However, due to optimization challenges and difficulties in defining realistic threat models, adversarial training methods often fail on newly developed jailbreaks in practice. This paper proposes a new paradigm for improving robustness against unseen jailbreaks, centered on the Adversarial Déjà Vu hypothesis: novel jailbreaks are not fundamentally new, but largely recombinations of adversarial skills from previous attacks. We study this hypothesis through a large-scale analysis of 32 attack papers published over two years. Using an automated pipeline, we extract and compress adversarial skills into a sparse dictionary of primitives, with LLMs generating human-readable descriptions. Our analysis reveals that unseen attacks can be effectively explained as sparse compositions of earlier skills, with explanatory power increasing monotonically as skill coverage grows. Guided by this insight, we introduce Adversarial Skill Compositional Training (ASCoT), which trains on diverse compositions of skill primitives rather than isolated attack instances. ASCoT substantially improves robustness to unseen attacks, including multi-turn jailbreaks, while maintaining low over-refusal rates. We also demonstrate that expanding adversarial skill coverage, not just data scale, is key to defending against novel attacks. \textcolor{red}{\textbf{Warning: This paper contains content that may be harmful or offensive in nature.

Utkarsh Sahu, Zhisheng Qi, Mahantesh Halappanavar et al.

Large Language Models (LLMs) have been increasingly studied as neural knowledge bases for supporting knowledge-intensive applications such as question answering and fact checking. However, the structural organization of their knowledge remains unexplored. Inspired by cognitive neuroscience findings, such as semantic clustering and priming, where knowing one fact increases the likelihood of recalling related facts, we investigate an analogous knowledge homophily pattern in LLMs. To this end, we map LLM knowledge into a graph representation through knowledge checking at both the triplet and entity levels. After that, we analyze the knowledgeability relationship between an entity and its neighbors, discovering that LLMs tend to possess a similar level of knowledge about entities positioned closer in the graph. Motivated by this homophily principle, we propose a Graph Neural Network (GNN) regression model to estimate entity-level knowledgeability scores for triplets by leveraging their neighborhood scores. The predicted knowledgeability enables us to prioritize checking less well-known triplets, thereby maximizing knowledge coverage under the same labeling budget. This not only improves the efficiency of active labeling for fine-tuning to inject knowledge into LLMs but also enhances multi-hop path retrieval in reasoning-intensive question answering.

Pritam Sen, Yao Ma, Cristian Borcea

We present CryptGNN, a secure and effective inference solution for third-party graph neural network (GNN) models in the cloud, which are accessed by clients as ML as a service (MLaaS). The main novelty of CryptGNN is its secure message passing and feature transformation layers using distributed secure multi-party computation (SMPC) techniques. CryptGNN protects the client's input data and graph structure from the cloud provider and the third-party model owner, and it protects the model parameters from the cloud provider and the clients. CryptGNN works with any number of SMPC parties, does not require a trusted server, and is provably secure even if P-1 out of P parties in the cloud collude. Theoretical analysis and empirical experiments demonstrate the security and efficiency of CryptGNN.

Samirah Bakker, Yao Ma, Seyed Sahand Mohammadi Ziabari

The complexity of mental healthcare billing enables anomalies, including fraud. While machine learning methods have been applied to anomaly detection, they often struggle with class imbalance, label scarcity, and complex sequential patterns. This study explores a hybrid deep learning approach combining Long Short-Term Memory (LSTM) networks and Transformers, with pseudo-labeling via Isolation Forests (iForest) and Autoencoders (AE). Prior work has not evaluated such hybrid models trained on pseudo-labeled data in the context of healthcare billing. The approach is evaluated on two real-world billing datasets related to mental healthcare. The iForest LSTM baseline achieves the highest recall (0.963) on declaration-level data. On the operation-level data, the hybrid iForest-based model achieves the highest recall (0.744), though at the cost of lower precision. These findings highlight the potential of combining pseudo-labeling with hybrid deep learning in complex, imbalanced anomaly detection settings.

Utkarsh Sahu, Zhisheng Qi, Yongjia Lei et al.

Large language models have been extensively studied as neural knowledge bases for their knowledge access, editability, reasoning, and explainability. However, few works focus on the structural patterns of their knowledge. Motivated by this gap, we investigate these structural patterns from a graph perspective. We quantify the knowledge of LLMs at both the triplet and entity levels, and analyze how it relates to graph structural properties such as node degree. Furthermore, we uncover the knowledge homophily, where topologically close entities exhibit similar levels of knowledgeability, which further motivates us to develop graph machine learning models to estimate entity knowledge based on its local neighbors. This model further enables valuable knowledge checking by selecting triplets less known to LLMs. Empirical results show that using selected triplets for fine-tuning leads to superior performance.

Yuanzhe Liu, Ryan Deng, Tim Kaler et al.

Recent studies show that LLMs possess different skills and specialize in different tasks. In fact, we observe that their varied performance occur in several levels of granularity. For example, in the code optimization task, code LLMs excel at different optimization categories and no one dominates others. This observation prompts the question of how one leverages multiple LLM agents to solve a coding problem without knowing their complementary strengths a priori. We argue that a team of agents can learn from each other's successes and failures so as to improve their own performance. Thus, a lesson is the knowledge produced by an agent and passed on to other agents in the collective solution process. We propose a lesson-based collaboration framework, design the lesson solicitation--banking--selection mechanism, and demonstrate that a team of small LLMs with lessons learned can outperform a much larger LLM and other multi-LLM collaboration methods.